1-[2-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 851527
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)n1cccc1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H27N5O2/c1-15-17(7-4-8-18(15)25-11-2-3-12-25)23-20(27)22-9-13-24-10-5-6-16(14-24)19(21)26/h2-4,7-8,11-12,16H,5-6,9-10,13-14H2,1H3,(H2,21,26)(H2,22,23,27)
• InChIKey: ZGSDLSRTQLCILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[2-methyl-3-(pyrrol-1-yl)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.599444
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7622429
• LogD (pH = 7.4): 1.0042555
• Log P: 2.0167468
• 摩尔折射率: 117.3572 cm^3
• 极化性: 40.983627 Å^3
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6